Chemometrics in Forensic Chemistry – Part III: Quality assessment and interpretation of chemometric output

Abstract

The number of samples sent to forensic laboratories as well as the complexity of the drug situation has increased tremendously during recent years. At the same time the amount of data gathered from chemical measurements has been mounting. This creates challenges for forensic chemists: how to handle the data, how to reliably answer the questions asked, and how to examine the data to find new properties or how to disclose connections with respect to source attribution of samples within a case or retrospective to past cases, stored in a database. Previously published articles Chemometrics in Forensic Chemistry – Part I and II discussed where in the forensic workflow of routine casework chemometrics is applied, and presented examples of chemometric methods used in cases of illicit drugs. This article explains through examples that the chemometric results must never stand-alone. Before such results are reported, quality assessment steps, which may consist of operational, chemical, and forensic assessments are required. In each case a forensic chemist needs to consider the suitability of chemometric methods, based on their strengths, weaknesses, opportunities and threats (SWOT). This is because while chemometric methods are powerful tools managing complex data, they are to some extent chemically blind.